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tsoc
openmm
Commits
f2e0735f
Commit
f2e0735f
authored
Nov 21, 2012
by
Peter Eastman
Browse files
Added updateParametersInContext() methods to most AMOEBA forces.
parent
e6696626
Changes
65
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20 changed files
with
69 additions
and
1 deletion
+69
-1
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaWcaDispersionForceImpl.h
...pi/include/openmm/internal/AmoebaWcaDispersionForceImpl.h
+1
-0
plugins/amoeba/openmmapi/src/AmoebaAngleForce.cpp
plugins/amoeba/openmmapi/src/AmoebaAngleForce.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaAngleForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaAngleForceImpl.cpp
+3
-0
plugins/amoeba/openmmapi/src/AmoebaBondForce.cpp
plugins/amoeba/openmmapi/src/AmoebaBondForce.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaBondForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaBondForceImpl.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForce.cpp
...s/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForce.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
...oeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaInPlaneAngleForce.cpp
plugins/amoeba/openmmapi/src/AmoebaInPlaneAngleForce.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaInPlaneAngleForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaInPlaneAngleForceImpl.cpp
+3
-0
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
+3
-0
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForce.cpp
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForce.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
...ns/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
+3
-0
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForce.cpp
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForce.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
+3
-0
plugins/amoeba/openmmapi/src/AmoebaStretchBendForce.cpp
plugins/amoeba/openmmapi/src/AmoebaStretchBendForce.cpp
+4
-0
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
+3
-0
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
+3
-0
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
+3
-1
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForce.cpp
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForce.cpp
+4
-0
No files found.
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaWcaDispersionForceImpl.h
View file @
f2e0735f
...
...
@@ -79,6 +79,7 @@ public:
* @return total maximum dispersion energy for the system
*/
static
double
getTotalMaximumDispersionEnergy
(
const
AmoebaWcaDispersionForce
&
force
);
void
updateParametersInContext
(
ContextImpl
&
context
);
private:
AmoebaWcaDispersionForce
&
owner
;
...
...
plugins/amoeba/openmmapi/src/AmoebaAngleForce.cpp
View file @
f2e0735f
...
...
@@ -98,3 +98,7 @@ void AmoebaAngleForce::setAmoebaGlobalAngleSextic(double sexticK ) {
ForceImpl
*
AmoebaAngleForce
::
createImpl
()
{
return
new
AmoebaAngleForceImpl
(
*
this
);
}
void
AmoebaAngleForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaAngleForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaAngleForceImpl.cpp
View file @
f2e0735f
...
...
@@ -62,3 +62,6 @@ std::vector<std::string> AmoebaAngleForceImpl::getKernelNames() {
return
names
;
}
void
AmoebaAngleForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaAngleForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaBondForce.cpp
View file @
f2e0735f
...
...
@@ -78,3 +78,7 @@ double AmoebaBondForce::getAmoebaGlobalBondQuartic( void ) const {
ForceImpl
*
AmoebaBondForce
::
createImpl
()
{
return
new
AmoebaBondForceImpl
(
*
this
);
}
void
AmoebaBondForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaBondForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaBondForceImpl.cpp
View file @
f2e0735f
...
...
@@ -72,3 +72,7 @@ vector<pair<int, int> > AmoebaBondForceImpl::getBondedParticles() const {
}
return
bonds
;
}
void
AmoebaBondForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaBondForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForce.cpp
View file @
f2e0735f
...
...
@@ -93,3 +93,7 @@ void AmoebaGeneralizedKirkwoodForce::setSurfaceAreaFactor(double inputSurfaceAre
ForceImpl
*
AmoebaGeneralizedKirkwoodForce
::
createImpl
()
{
return
new
AmoebaGeneralizedKirkwoodForceImpl
(
*
this
);
}
void
AmoebaGeneralizedKirkwoodForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaGeneralizedKirkwoodForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
View file @
f2e0735f
...
...
@@ -63,3 +63,7 @@ std::vector<std::string> AmoebaGeneralizedKirkwoodForceImpl::getKernelNames() {
names
.
push_back
(
CalcAmoebaGeneralizedKirkwoodForceKernel
::
Name
());
return
names
;
}
void
AmoebaGeneralizedKirkwoodForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaGeneralizedKirkwoodForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaInPlaneAngleForce.cpp
View file @
f2e0735f
...
...
@@ -100,3 +100,7 @@ double AmoebaInPlaneAngleForce::getAmoebaGlobalInPlaneAngleSextic( void ) const
ForceImpl
*
AmoebaInPlaneAngleForce
::
createImpl
()
{
return
new
AmoebaInPlaneAngleForceImpl
(
*
this
);
}
void
AmoebaInPlaneAngleForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaInPlaneAngleForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaInPlaneAngleForceImpl.cpp
View file @
f2e0735f
...
...
@@ -62,3 +62,6 @@ std::vector<std::string> AmoebaInPlaneAngleForceImpl::getKernelNames() {
return
names
;
}
void
AmoebaInPlaneAngleForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaInPlaneAngleForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
View file @
f2e0735f
...
...
@@ -237,3 +237,7 @@ void AmoebaMultipoleForce::getSystemMultipoleMoments(Context& context, std::vect
ForceImpl
*
AmoebaMultipoleForce
::
createImpl
()
{
return
new
AmoebaMultipoleForceImpl
(
*
this
);
}
void
AmoebaMultipoleForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaMultipoleForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
View file @
f2e0735f
...
...
@@ -192,3 +192,6 @@ void AmoebaMultipoleForceImpl::getSystemMultipoleMoments( ContextImpl& context,
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
getSystemMultipoleMoments
(
context
,
outputMultipoleMonents
);
}
void
AmoebaMultipoleForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForce.cpp
View file @
f2e0735f
...
...
@@ -102,3 +102,7 @@ void AmoebaOutOfPlaneBendForce::setOutOfPlaneBendParameters(int index, int parti
ForceImpl
*
AmoebaOutOfPlaneBendForce
::
createImpl
()
{
return
new
AmoebaOutOfPlaneBendForceImpl
(
*
this
);
}
void
AmoebaOutOfPlaneBendForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaOutOfPlaneBendForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
View file @
f2e0735f
...
...
@@ -62,3 +62,6 @@ std::vector<std::string> AmoebaOutOfPlaneBendForceImpl::getKernelNames() {
return
names
;
}
void
AmoebaOutOfPlaneBendForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaOutOfPlaneBendForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForce.cpp
View file @
f2e0735f
...
...
@@ -67,3 +67,7 @@ void AmoebaPiTorsionForce::setPiTorsionParameters(int index, int particle1, int
ForceImpl
*
AmoebaPiTorsionForce
::
createImpl
()
{
return
new
AmoebaPiTorsionForceImpl
(
*
this
);
}
void
AmoebaPiTorsionForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaPiTorsionForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
View file @
f2e0735f
...
...
@@ -62,3 +62,6 @@ std::vector<std::string> AmoebaPiTorsionForceImpl::getKernelNames() {
return
names
;
}
void
AmoebaPiTorsionForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaPiTorsionForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaStretchBendForce.cpp
View file @
f2e0735f
...
...
@@ -70,3 +70,7 @@ void AmoebaStretchBendForce::setStretchBendParameters(int index, int particle1,
ForceImpl
*
AmoebaStretchBendForce
::
createImpl
()
{
return
new
AmoebaStretchBendForceImpl
(
*
this
);
}
void
AmoebaStretchBendForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaStretchBendForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
View file @
f2e0735f
...
...
@@ -62,3 +62,6 @@ std::vector<std::string> AmoebaStretchBendForceImpl::getKernelNames() {
return
names
;
}
void
AmoebaStretchBendForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaStretchBendForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
View file @
f2e0735f
...
...
@@ -122,3 +122,6 @@ ForceImpl* AmoebaVdwForce::createImpl() {
return
new
AmoebaVdwForceImpl
(
*
this
);
}
void
AmoebaVdwForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaVdwForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
View file @
f2e0735f
...
...
@@ -244,4 +244,6 @@ std::vector<std::string> AmoebaVdwForceImpl::getKernelNames() {
return
names
;
}
void
AmoebaVdwForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
kernel
.
getAs
<
CalcAmoebaVdwForceKernel
>
().
copyParametersToContext
(
context
,
owner
);
}
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForce.cpp
View file @
f2e0735f
...
...
@@ -130,3 +130,7 @@ void AmoebaWcaDispersionForce::setSlevy( double inputSlevy ){
ForceImpl
*
AmoebaWcaDispersionForce
::
createImpl
()
{
return
new
AmoebaWcaDispersionForceImpl
(
*
this
);
}
void
AmoebaWcaDispersionForce
::
updateParametersInContext
(
Context
&
context
)
{
dynamic_cast
<
AmoebaWcaDispersionForceImpl
&>
(
getImplInContext
(
context
)).
updateParametersInContext
(
getContextImpl
(
context
));
}
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